Simulation of chain length recognition observed in formation of inclusion complex

Abstract

We carried out Brownian dynamics simulations to investigate the mechanism of chain length recognition observed in the formation of inclusion complexes (ICs) between cyclodextrins (CDs) and polymer chains. In our simulations, we used rings and chains as models to represent CDs and polymer chains, respectively. We used two types of chains with different lengths to determine which chain was preferred by the rings to form ICs. At low concentration of rings, we observed that almost all the rings formed ICs with the long chains. Chain length recognition could be reproduced in our simulation, and it occurred because of the difference in the inclusion time between the long chains and the short chains in the ICs. On the other hand, at high concentration of rings, the number of rings forming ICs with the long chains increased, and pseudo-polyrotaxanes (PPRXs) were formed. ICs were also formed with the short chains, because the inclusion time for each ring contained in the PPRXs reduced with an increase in the number of rings therein, and then, the dissociated rings formed ICs with the short chains. As a result, chain length recognition was not observed. From these results, we conclude that the difference in the inclusion time between the rings and the chains controls chain length recognition.